2-氨基-4-三氟甲基噻唑-5-甲酸乙酯

2-氨基-4-三氟甲基噻唑-5-甲酸乙酯 基本信息
CAS号 344-72-9 分子式 C7H7F3N2O2S
分子量 240.20300 精确质量 　240.01800
PSA 　93.45000 LogP 　2.50200
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
344-72-9
3D弹球模型：
立即前往扯扯看
分子式：
C7H7F3N2O2S
分子量：
240.20300
中文名称：
2-氨基-4-三氟甲基噻唑-5-甲酸乙酯
英文名称：
ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
中文别名：
2-氨基-4-三氟甲基噻唑-5-甲酸乙酯;
2-氨基-4-(三溴甲基)-5-噻唑羧酸乙酯
英文别名：
ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;
Ethyl 2-amino-4-(trifluoromethyl)thiazole-5-carboxylate;
ethyl 2-amino-4-trifluoromethyl-5-thiazolecarboxylate;
2-AMINO-4-TRIFLUOROMETHYL-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER;
ethyl 4-trifluoromethyl-2-aminothiazole-5-carboxylate;
Ethyl 2-Amino-4-(trifluoromethyl)thiazole-5-carboxylate;
2-AMINO-4-(TRIFLUOROMETHYL)-5-(CARBETHOXY)THIAZOLE, MIN.;
WLN: T5N CSJ BZ DMVO2 EXFFF
精确分子量/精确质量：
240.01800
极性分子表面积/PSA：
93.45000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
InChI=1/C7H7F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h2H2,1H3,(H2,11,12)

物化性质展开↓

密度：
1.479 g/cm3
熔点：
170 °C
沸点：
329.7ºC at 760 mmHg
闪点：
153.2°C
折射率：
1.507
存储条件/存储方法：
库房通风低温干燥
其它信息：

一、物性数据

性状：不可用

密度（g/mL,25/4℃）： 不可用

相对蒸汽密度（g/mL,空气=1）：不可用

熔点（ºC）：170

沸点（ºC,常压）：不可用

沸点（ºC,5.2kPa）： 不可用

折射率： 不可用

闪点（ºC）： 不可用

比旋光度（º）： 不可用

自燃点或引燃温度（ºC）： 不可用

蒸气压（kPa,25ºC）： 不可用

饱和蒸气压（kPa,60ºC）： 不可用

燃烧热（KJ/mol）：不可用

临界温度（ºC）： 不可用

临界压力（KPa）： 不可用

油水（辛醇/水）分配系数的对数值：不可用 

爆炸上限（%,V/V）：不可用

爆炸下限（%,V/V）： 不可用

溶解性：不可用

安全信息展开↓

海关代码：
2934100090
危险类别码：
R36/37/38
安全说明：
S26-S36/37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

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    4-chlorodithiazol-5-one

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  • 344-72-9

    2-氨基-4-三氟甲基噻唑-5-甲酸乙酯

  • 363-58-6

    2-氯-4,4,4-三氟乙酰乙酸乙酯

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    aminothioamide

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    ~85%

  • 344-72-9

    2-氨基-4-三氟甲基噻唑-5-甲酸乙酯

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    2-氨基-4-三氟甲基噻唑-5-甲酸乙酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XJ3675000
CHEMICAL NAME :
5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester
CAS REGISTRY NUMBER :
344-72-9
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C7-H7-F3-N2-O2-S
MOLECULAR WEIGHT :
240.22
WISWESSER LINE NOTATION :
T5N CSJ BZ DMVO2 EXFFF

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
75 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 6,142,1954
毒理学数据：

二、毒理学数据：

急性毒性：不可用 。

生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      Ethyl 2-amino-4-(trifluoromethyl)thiazole-5-carboxylate    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
Section 3. Composition/information on ingredients.
    Ingredient name:        Ethyl 2-amino-4-(trifluoromethyl)thiazole-5-carboxylate    
    CAS number:        344-72-9    
Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    Storage:
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    No data
    Melting point:
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C7H7F3N2O2S    
    Molecular weight:        240.2    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride, sulfur oxides.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2934100090

概述：
2934100090. 结构上含有一个非稠合噻唑环的化合物(不论是否氢化). 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2934100090 other compounds containing an unfused thiazole ring (whether or not hydrogenated) in the structure VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：48.35

2、   摩尔体积（m3/mol）：162.3

3、   等张比容（90.2K）：412.2

4、   表面张力（dyne/cm）：41.6

5、   极化率（10-24cm3）：19.16

计算化学数据

1.疏水参数计算参考值（XlogP）:2.1

2.氢键供体数量:1

3.氢键受体数量:8

4.可旋转化学键数量:3

5.互变异构体数量:4

6.拓扑分子极性表面积93.4

7.重原子数量:15

8.表面电荷:0

9.复杂度:249

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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